1-(3,4-dihydroxyphenyl)-2-{[2-(2H3)methyl(2H6)propan-2-yl]amino}ethan-1-one

• ChemBase ID: 175999
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1(c(ccc(c1)C(=O)CNC(C)(C)C)O)O
• Canonical SMILES: O=C(c1ccc(c(c1)O)O)CNC(C)(C)C
• InChI: InChI=1S/C12H17NO3/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8/h4-6,13-15H,7H2,1-3H3
• InChIKey: RNGOPMBKNLMANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydroxyphenyl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethan-1-one
• IUPAC Traditional name: 1-(3,4-dihydroxyphenyl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethanone
• Synonyms: 1-(3,4-Dihydroxyphenyl)-2-[(1,1-dimethylethyl)amino]ethanone-d9; 1-Oxo Colterol-d9

Database IDs

• PubChem SID: 164231909
• PubChem CID: 71751370

CALCULATED PROPERTIES

• Acid pKa: 7.5878487
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.99761397
• LogD (pH = 7.4): 0.5920479
• Log P: 0.76672894
• Molar Refractivity: 62.3625 cm^3
• Polarizability: 24.165949 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Purple Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - O849612

Labelled colterol (C215852) derivative.